1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone

C19H34O2Si — CID 71518304

IUPAC1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCC[C@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C
InChIInChI=1S/C19H34O2Si/c1-14(20)19-11-9-10-15(19)12-16(13-18(19,5)6)21-22(7,8)17(2,3)4/h13,15H,9-12H2,1-8H3/t15-,19+/m0/s1
InChIKeyKTRIQAWRWLFYKY-HNAYVOBHSA-N
MW322.57 g/mol
LogP5.70
Rot. Bonds3

About 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone

1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone (PubChem CID 71518304) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
PubChem CID71518304
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCC[C@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C
InChIInChI=1S/C19H34O2Si/c1-14(20)19-11-9-10-15(19)12-16(13-18(19,5)6)21-22(7,8)17(2,3)4/h13,15H,9-12H2,1-8H3/t15-,19+/m0/s1
InChIKeyKTRIQAWRWLFYKY-HNAYVOBHSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone?
The IUPAC name of 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone (CID 71518304) is 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone?
The canonical SMILES for 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone is CC(=O)[C@]12CCC[C@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C.
What is the InChIKey of 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone?
The InChIKey is KTRIQAWRWLFYKY-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-14(20)19-11-9-10-15(19)12-16(13-18(19,5)6)21-22(7,8)17(2,3)4/h13,15H,9-12H2,1-8H3/t15-,19+/m0/s1.
What are the key properties of 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone?
1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone has a molecular weight of 322.57 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone is sourced from PubChem (CID 71518304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).